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| CAS No.: | 3109-63-5 |
|---|---|
| Name: | Tetrabutylammonium hexafluorophosphate |
| Molecular Structure: | |
|
|
|
| Formula: | C16H36N.PF6 |
| Molecular Weight: | 387.433 |
| Synonyms: | 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-);1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) (1:1); |
| EINECS: | 221-472-6 |
| Melting Point: | 244-246 ºC |
| Boiling Point: | 242-246 °C |
| Appearance: | off-white powder |
| Hazard Symbols: |
 , Xn
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36/37 |
| Transport Information: | 1759 |
| PSA: | 13.59000 |
| LogP: | 8.38600 |
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| Conditions | Yield |
|---|---|
| With trimethyl phosphite; hexafluorophosphoric acid at 0 - 60℃; for 15h; Inert atmosphere; neat (no solvent); | 96% |
| With potassium hexafluorophosphate In dichloromethane; water at 20℃; for 24h; | 88% |
| With potassium hexafluorophosphate In dichloromethane; water at 20℃; for 24h; | 88% |
- 3109-63-5
tert-butylammonium hexafluorophosphate(V)
| Conditions | Yield |
|---|---|
| With silver(I) hexafluorophosphate In dichloromethane; acetonitrile at 20℃; for 10h; Darkness; | 92% |
- 1112-67-0
tetrabutyl-ammonium chloride
- 762-04-9
phosphonic acid diethyl ester
- 3109-63-5
tert-butylammonium hexafluorophosphate(V)
| Conditions | Yield |
|---|---|
| Stage #1: phosphonic acid diethyl ester With potassium fluoride; oxalyl dichloride In acetonitrile at 20℃; Glovebox; Sealed tube; Inert atmosphere; Stage #2: tetrabutyl-ammonium chloride In water at 20℃; for 0.166667h; Glovebox; Sealed tube; Inert atmosphere; | 59% |
| Conditions | Yield |
|---|---|
| In dichloromethane at 26℃; Equilibrium constant; 1.3 - 1.5 M-1; |
| Conditions | Yield |
|---|---|
| In not given recrystn.(ethanol/water), drying (vacuo, 24 h, 80°C); |
B
- 3109-63-5
tert-butylammonium hexafluorophosphate(V)
C
- 5259-72-3, 10060-40-9, 111-78-4
1,5-dicyclooctadiene
| Conditions | Yield |
|---|---|
| In dichloromethane addn. of TPPTSNBu4 to Ni-compd. (high 2/1 ratio) in CH2Cl2, room temp.; detd. spectr.; sepn. of cod by evapn.; pptn. of NBu4PF6; |
C
- 3109-63-5
tert-butylammonium hexafluorophosphate(V)
D
- 5259-72-3, 10060-40-9, 111-78-4
1,5-dicyclooctadiene
| Conditions | Yield |
|---|---|
| In dichloromethane addn. of TPPTSNBu4 to Ni-compd. (low 2/1 ratio) in CH2Cl2, room temp.; detd. spectr.; sepn. of cod by evapn.; pptn. of NBu4PF6; |
| Conditions | Yield |
|---|---|
| With hexafluorophosphate In water | |
| With hexafluorophosphoric acid In water | |
| With hexafluorophosphoric acid In water Inert atmosphere; Schlenk technique; |
- 17084-13-8
potassium hexafluorophosphate
- 1112-67-0
tetrabutyl-ammonium chloride
- 3109-63-5
tert-butylammonium hexafluorophosphate(V)
| Conditions | Yield |
|---|---|
| In water for 24h; |
| Conditions | Yield |
|---|---|
| In water |
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Chemistry
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IUPAC Name: Tetrabutylazanium hexafluorophosphate
Molecular Weight 387.42792 [g/mol]
Molecular Formula C16H36F6NP
Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F
InChI: InChI=1S/C16H36N.F6P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4; 1-7(2,3,4,5)6/h5-16H2,1-4H3; /q+1; -1
InChIKey: BKBKEFQIOUYLBC-UHFFFAOYSA-N
EINECS: 221-472-6
Product Categories: Ammonium Polyhalides, etc. (Quaternary); Quaternary Ammonium Compounds; Ammonium SaltsAnalytical Reagents; Electrochemistry; Greener Alternatives: Catalysis; Phase Transfer Catalysts; Supporting Electrolytes for Electrochemistry; Ammonium Salts
Boiling Point: 242-246 °C
solubility: acetonitrile: 0.1 g/mL, clear, colorless
Sensitive: Hygroscopic
Appearance: off-white powder
Melting Point: 244-246 °C(lit.)
Classification Code of Tetrabutylammonium hexafluorophosphate (CAS NO.3109-63-5): TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]
Safety Profile
Hazard Codes: 
Xi,
Xn
Risk Statements: 36/37/38-22
R36/37/38:Irritating to eyes, respiratory system and skin.
R22:Harmful if swallowed.
Safety Statements: 26-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37:Wear suitable protective clothing and gloves.
RIDADR: 1759
WGK Germany: 3
Hazard Note; Irritant/Hygroscopic
Specification
Tetrabutylammonium hexafluorophosphate (CAS NO.3109-63-5), its Synonyms are 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) ; 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) (1:1) .